N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 658997
• 分子式: C14H16N4O4
• 平均质量: 304.30124
• 单一同位素质量: 304.11715501
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)CCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H16N4O4/c1-7-5-10(13(21)17-8(7)2)12(20)15-4-3-9-6-16-14(22)18-11(9)19/h5-6H,3-4H2,1-2H3,(H,15,20)(H,17,21)(H2,16,18,19,22)
• InChIKey: AEFAVUXLFOTLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.970509
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.4670156
• LogD (pH = 7.4): -1.4681427
• Log P: -1.467001
• 摩尔折射率: 79.5344 cm^3
• 极化性: 29.282055 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.79
• LOG S: -2.06
• 极化表面积: 127.68 Å^2
• 可自由旋转的化学键: 4